CAS号:59914-91-9-维采宁-III - Vicenin 3-科华智慧

1. 主信息

英文名:	Vicenin 3
中文名:	维采宁-III
CAS编号:	59914-91-9
化学分子式：	C₂₆H₂₈O₁₄
化学分子量：	564.5 g/mol
SMILES：	C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1792	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 68 72 0 1 0 0 0 0 0999 V2000 4.1950 0.2341 -1.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -1.8981 -1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 0.6067 2.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -1.0965 2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6763 -0.4084 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -2.2797 2.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -3.4509 1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 0.5268 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -1.6651 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -4.7038 -0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 3.0845 0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3731 0.6599 -3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 4.1976 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2826 0.8149 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 0.7560 0.1840 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2390 -0.0457 1.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7672 -0.1270 1.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2596 -0.5525 -0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6184 0.3056 -1.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5793 -1.8874 -0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1801 0.7176 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 -2.1333 0.9994 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1289 -0.5520 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -3.4046 0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5220 -0.5082 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 -3.4263 -0.6236 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4485 1.9047 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.6332 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 -3.1436 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 -0.1703 -2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 1.8564 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 3.0906 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 1.6876 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 2.9225 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 1.4593 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 2.3457 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 0.3553 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 2.1292 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 0.1390 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9403 1.0259 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 1.7924 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -1.0696 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 0.8303 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0304 -1.6134 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 1.3571 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -2.7009 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -1.3189 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -4.3006 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -2.6863 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -3.9468 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -3.0914 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -1.1990 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0898 -0.1136 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 0.5246 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1901 -1.1325 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 0.5310 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 -1.4201 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -2.6674 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.4959 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -4.6749 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 3.8324 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 3.8303 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 0.6040 -3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7243 3.2040 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 -0.3424 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1273 2.8207 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4318 -0.7227 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4464 0.0078 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 54 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 22 1 0 0 0 0 6 57 1 0 0 0 0 7 24 1 0 0 0 0 7 58 1 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 30 1 0 0 0 0 12 63 1 0 0 0 0 13 32 2 0 0 0 0 14 40 1 0 0 0 0 14 68 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 30 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1

4.3 InChlKey

MMDUKUSNQNWVET-MCIQUCDDSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -3 0 0
M  V30 2 C 4.33013 -3.5 0 0
M  V30 3 C 3.4641 -3 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 4.33013 -1.5 0 0
M  V30 6 O 5.19615 -2 0 0
M  V30 7 C 4.33013 -0.5 0 0
M  V30 8 C 3.4641 2.88658e-15 0 0
M  V30 9 C 3.4641 1 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 C 5.19615 1 0 0
M  V30 12 C 5.19615 5.32907e-15 0 0
M  V30 13 O 6.06218 -0.5 0 0
M  V30 14 C 6.06218 1.5 0 0
M  V30 15 C 6.06218 2.5 0 0
M  V30 16 C 6.9282 3 0 0
M  V30 17 C 7.79423 2.5 0 0
M  V30 18 C 7.79423 1.5 0 0
M  V30 19 O 6.9282 1 0 0
M  V30 20 C 8.66025 1 0 0
M  V30 21 O 9.52628 1.5 0 0
M  V30 22 O 8.66025 3 0 0
M  V30 23 O 6.9282 4 0 0
M  V30 24 O 5.19615 3 0 0
M  V30 25 O 4.33013 2.5 0 0
M  V30 26 C 2.59808 1.5 0 0
M  V30 27 O 2.59808 2.5 0 0
M  V30 28 C 1.73205 1 0 0
M  V30 29 C 1.73205 1.66533e-15 0 0
M  V30 30 O 2.59808 -0.5 0 0
M  V30 31 C 0.866025 -0.5 0 0
M  V30 32 C 0.866025 -1.5 0 0
M  V30 33 C 2.77556e-15 -2 0 0
M  V30 34 C -0.866025 -1.5 0 0
M  V30 35 C -0.866025 -0.5 0 0
M  V30 36 C -0 -0 0 0
M  V30 37 O -1.73205 -2 0 0
M  V30 38 O 2.59808 -1.5 0 0
M  V30 39 O 2.59808 -3.5 0 0
M  V30 40 O 4.33013 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 40
M  V30 5 1 3 4
M  V30 6 1 3 39
M  V30 7 1 4 5
M  V30 8 1 4 38
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 12
M  V30 12 2 7 8
M  V30 13 1 8 30
M  V30 14 1 8 9
M  V30 15 2 9 10
M  V30 16 1 9 26
M  V30 17 1 10 11
M  V30 18 1 10 25
M  V30 19 2 11 12
M  V30 20 1 11 14
M  V30 21 1 12 13
M  V30 22 1 14 19
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 15 24
M  V30 26 1 16 17
M  V30 27 1 16 23
M  V30 28 1 17 18
M  V30 29 1 17 22
M  V30 30 1 18 19
M  V30 31 1 18 20
M  V30 32 1 20 21
M  V30 33 2 26 27
M  V30 34 1 26 28
M  V30 35 2 28 29
M  V30 36 1 29 30
M  V30 37 1 29 31
M  V30 38 1 31 36
M  V30 39 2 31 32
M  V30 40 1 32 33
M  V30 41 2 33 34
M  V30 42 1 34 35
M  V30 43 1 34 37
M  V30 44 2 35 36
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
狭基线纹香茶菜	Gerard Linearstripe Rabdosia	Isodon lophanthoides var. gerardiana

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型